| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4291669
Max Phase: Preclinical
Molecular Formula: C28H27ClN2O
Molecular Weight: 442.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2nccc(-c3ccc(Cl)cc3)c2c(C)c1-c1ccc(CN2CCOCC2)cc1
Standard InChI: InChI=1S/C28H27ClN2O/c1-19-17-26-28(25(11-12-30-26)22-7-9-24(29)10-8-22)20(2)27(19)23-5-3-21(4-6-23)18-31-13-15-32-16-14-31/h3-12,17H,13-16,18H2,1-2H3
Standard InChI Key: NFFLIAXGSXWFHV-UHFFFAOYSA-N
Associated Targets(non-human)
Long-chain-fatty-acid--AMP ligase FadD32 36 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 442.99 | Molecular Weight (Monoisotopic): 442.1812 | AlogP: 6.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 25.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.20 | CX LogP: 6.78 | CX LogD: 6.57 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: -0.87 |
References
| 1. Fang C, Lee KK, Nietupski R, Bates RH, Fernandez-Menendez R, Lopez-Roman EM, Guijarro-Lopez L, Yin Y, Peng Z, Gomez JE, Fisher S, Barros-Aguirre D, Hubbard BK, Serrano-Wu MH, Hung DT.. (2018) Discovery of heterocyclic replacements for the coumarin core of anti-tubercular FadD32 inhibitors., 28 (22): [PMID:30316633] [10.1016/j.bmcl.2018.09.037] |
Source
Source(1):